ChemSpider 2D Image | (2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl valerate | C32H50O4

(2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl valerate

  • Molecular FormulaC32H50O4
  • Average mass498.737 Da
  • Monoisotopic mass498.370911 Da
  • ChemSpider ID35516754

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl valerate [ACD/IUPAC Name]
(2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, (2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-acetyl-8-ethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-2-hydroxy-5b,8,11a-trimethyl-1H-cyclobuta[i]chrysen-13-yl ester [ACD/Index Name]
Valérate de (2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-acétyl-8-éthyl-2-hydroxy-5b,8,11a-triméthyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadécahydro-1H-cyclobuta[i]chrysén-13-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 179.8±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 8.06
ACD/BCF (pH 5.5): 778849.88
ACD/KOC (pH 5.5): 573683.31
ACD/LogD (pH 7.4): 8.06
ACD/BCF (pH 7.4): 778849.88
ACD/KOC (pH 7.4): 573683.31
Polar Surface Area: 64 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 453.0±5.0 cm3

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